N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide

C13H20F3N5O2 — CID 89456771

IUPACN-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1N1CCC(O)C(C)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H20F3N5O2/c1-12(19-11(23)13(14,15)16)4-6-21(5-3-9(12)22)10-8(17)7-18-20(10)2/h7,9,22H,3-6,17H2,1-2H3,(H,19,23)
InChIKeyWLIXAJIFTKABBV-UHFFFAOYSA-N
MW335.33 g/mol
LogP0.40
Rot. Bonds2

About N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide

N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 89456771) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID89456771
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC NameN-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1N1CCC(O)C(C)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H20F3N5O2/c1-12(19-11(23)13(14,15)16)4-6-21(5-3-9(12)22)10-8(17)7-18-20(10)2/h7,9,22H,3-6,17H2,1-2H3,(H,19,23)
InChIKeyWLIXAJIFTKABBV-UHFFFAOYSA-N
XLogP0.40
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide (CID 89456771) is N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide is Cn1ncc(N)c1N1CCC(O)C(C)(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is WLIXAJIFTKABBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-12(19-11(23)13(14,15)16)4-6-21(5-3-9(12)22)10-8(17)7-18-20(10)2/h7,9,22H,3-6,17H2,1-2H3,(H,19,23).
What are the key properties of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide?
N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 335.33 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 89456771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).